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Hi Vladimir, Have a look at my DIARY entry for patch 2.13.379 as Neil says, which contains an extensive discussion of the issue. Precisely which atoms are pseudoatoms should be flagged by the external code, not deduced by CASINO. Note that you can flag a pseudoatom by adding 200 to the atomic number...

Fixed. Sorry for the slight delay.

Cheers
Mike

Now fixed in the published distribution.

Thanks Vladimir!

Cheers,
Mike

This bug now fixed in the distribution.

Mike

Hi Vladimir

Thanks for that. I'll update the source this evening.

Best wishes
Mike

Hi Philip,

Use the ptm utility.

See the various README files in CASINO/utils/ptm

Cheers,
Mike

Hi Vladimir, OK - I've fixed the error in the way you suggest in the main distribution - it now passes the numerical derivative test. Thanks for pointing this out. ..it is desirable to follow the DRY principle. Some guy tried to do that once to the Gaussian evaluators (he was talking about 'elegance...

Hi Katharina, Neil came up with an idea to reduce the T-move memory requirements, and his fix is now in the distribution. DIARY entry: Significantly reduced the memory requirements of the T-move scheme by only evaluating and storing the T-move matrix elements for at most five ions (i.e., assuming th...

Neil's fix is now in the public distribution.

Happy New Year to all!

M.

Hi Vladimir, OK - I've now had a look at this. You're correct that there is a problem in the analytic first derivatives of g functions. One can see that - for example - the 'g-ane' example in examples/generic/gauss_dfg/gaussian/g-ane fails the numerical check of the analytic derivatives enabled by s...